Molecule

ID:70940

General Information
Structure
Molecular Formula
C₁₂H₁₇BFNO₂
Molecular Mass
237.0782832
Exact Mass
237.13363741
Charge
0
InChI
InChI=1S/C12H17BFNO2/c1-11(2)12(3,4)17-13(16-11)8-5-6-10(15)9(14)7-8/h5-7H,15H2,1-4H3
InChIKey
AIXGNRNTXUKZLC-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1F)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
c1(cc(c(cc1)N)F)B1OC(C)(C)C(O1)(C)C
Calculated Properties
JChem
Acid pKa
17.097057
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.2566645
LogD (pH = 7.4)
3.2566996
Log P
3.2567
Molar Refractivity
60.6299
Polarizability
24.803349
Polar Surface Area
44.48
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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